Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science

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dc.citation.articleNumber180901
dc.citation.issueNumber18
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber149
dc.contributor.authorKrylov, Anna
dc.contributor.authorWindus, Theresa L.
dc.contributor.authorBarnes, Taylor
dc.contributor.authorMarin-Rimoldi, Eliseo
dc.contributor.authorNash, Jessica A.
dc.contributor.authorPritchard, Benjamin
dc.contributor.authorSmith, Daniel G. A.
dc.contributor.authorAltarawy, Doaa
dc.contributor.authorSaxe, Paul
dc.contributor.authorClementi, Cecilia
dc.contributor.authorCrawford, T. Daniel
dc.contributor.authorHarrison, Robert J.
dc.contributor.authorJha, Shantenu
dc.contributor.authorPande, Vijay S.
dc.contributor.authorHead-Gordon, Teresa
dc.contributor.orgCenter for Theoretical Biological Physics
dc.date.accessioned2019-01-18T17:51:30Z
dc.date.available2019-01-18T17:51:30Z
dc.date.issued2018
dc.description.abstractThe field of computational molecular sciences (CMSs) has made innumerable contributions to the understanding of the molecular phenomena that underlie and control chemical processes, which is manifested in a large number of community software projects and codes. The CMS community is now poised to take the next transformative steps of better training in modern software design and engineering methods and tools, increasing interoperability through more systematic adoption of agreed upon standards and accepted best-practices, overcoming unnecessary redundancy in software effort along with greater reproducibility, and increasing the deployment of new software onto hardware platforms from in-house clusters to mid-range computing systems through to modern supercomputers. This in turn will have future impact on the software that will be created to address grand challenge science that we illustrate here: the formulation of diverse catalysts, descriptions of long-range charge and excitation transfer, and development of structural ensembles for intrinsically disordered proteins.
dc.identifier.citationKrylov, Anna, Windus, Theresa L., Barnes, Taylor, et al.. "Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science." <i>The Journal of Chemical Physics,</i> 149, no. 18 (2018) AIP Publishing LLC: https://doi.org/10.1063/1.5052551.
dc.identifier.doihttps://doi.org/10.1063/1.5052551
dc.identifier.urihttps://hdl.handle.net/1911/105100
dc.language.isoeng
dc.publisherAIP Publishing LLC
dc.rightsAll article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.titlePerspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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